Published December 18, 2025
| Version 1
Journal article
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VASP structures for Publication Cobalt-organic thin films as a platform to explore precursor chemistries, deposition mechanisms, and application pathways for atomic/molecular layer deposition
Description
VASP CONTCAR structures for DFT calculations in the paper. Two cycles of MLD reactions involving Co precursor and molecules.
Format:
CONTCAR_1st_Cycle / CONTCAR_2nd_Cycle refer to cycle number
Cycle 1 is on the initial substrate
Cycle 2 is after the first MLD cycle with Co and the molecule
BDT_at_Co refers to the interaction of the molecule with the Co precursor fragments
ligand_exchange refers to the reaction whereby one ligand from the precursor is eliminated as part of the interaction.
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